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PhD Student

David Hernández-Castillo
University of Vienna
Institute of Theoretical Chemistry
Währinger Str. 17
1090 Vienna
Austria

david.hernandez.castillo@univie.ac.at
+43 1 4277 52759
News
  • 17.12.2020 AG González wins "Youtube Challenge" at the European Reseachers' Night 2020
Publications
    10. R. Jacobi, D. Hernández-Castillo, N. Sinambela, J. Boesking, A. Pannwitz, L. González
    On the Computation of Förster Resonance Energy Transfer in Lipid Bilayer Membranes
    (submitted), (2022)

    9. R. González-Alemán, D. Platero-Rochart, D. Hernández-Castillo, E. W. Hernández-Rodríguez, J. Caballero, F. Leclerc, L. Montero-Cabrera
    BitQT: A Graph-Based Approach to the Quality Threshold Clustering of Molecular Dynamics
    J. Bioinform., (accepted), (2021), DOI: 10.1093/bioinformatics/btab595

    8. S. Amthor, D. Hernández-Castillo, B. Maryasin, P. Seeber, A. K. Mengele, S. Gräfe, L. González, S. Rau
    Strong Ligand Stabilization Based on π–Extension in a Series of Ruthenium Terpyridine Water Oxidation Catalyst
    Chem. Eur. J. 27, 16871-16878, (2021), DOI: 10.1002/chem.202102905

    Cover Image:
    Strong Ligand Stabilization Based on π–Extension in a Series of Ruthenium Terpyridine Water Oxidation Catalyst
    Chem. Eur. J. 27, 16802-16802, (2021), DOI: 10.1002/chem.202104069

    7. G. Cardenas, I. Trentin, L. Schwiedrzik, D. Hernández-Castillo, G. A. Lowe, J. Kund, C. Kranz, S. Klinger, R. Stach, B. Mizaikoff, P. Marquetand, J. Nogueira, C. Streb, L. González,
    Activation by Oxidation and Ligand Exchange in a Molecular Manganese Vanadium Oxide Water Oxidation Catalyst
    Chem. Sci. 12, 12918-12927, (2021), DOI: 10.1039/D1SC03239A

    G. Cardenas, I. Trentin, L. Schwiedrzik, D. Hernández-Castillo, G. A. Lowe, J. Kund, C. Kranz, S. Klinger, R. Stach, B. Mizaikoff, P. Marquetand, J. Nogueira, C. Streb, L. González,
    Activation by Oxidation and Ligand Exchange in a Molecular Manganese Vanadium Oxide Water Oxidation Catalyst
    ChemRxiv, (2021), DOI: 10.33774/chemrxiv-2021-7w62s

    Cover Image:
    Activation by Oxidation and Ligand Exchange in a Molecular Manganese Vanadium Oxide Water Oxidation Catalyst
    Chem. Sci. 12, 12854-12854 , (2021)

    6. D. Alonso, D. Hernández-Castillo, L.E. Almagro, R. González-Alemán, D. Molero, M.Ángeles Herranz, E. Medina-Páez, J. Coro, R. Martínez-Álvarez, M. Suarez, N. Martín
    Diastereoselective Synthesis of Steroid-[60]Fullerene Hybrids and Theoretical Underpinning
    J. Org. Chem. 2020, 85, 2, 2426-2437, (2020), DOI: 10.1021/acs.joc.9b03121

    5. R. González-Alemán*, D. Hernández-Castillo, A. Rodríguez-Serradet, J. Caballero, E. W. Hernández-Rodríguez, L. Montero-Cabrera
    BitClust: Fast Geometrical Clustering of Long Molecular Dynamics Simulations
    J. Chem. Inf. Model. 2020, 60, 2, 444-448, (2019), DOI: 10.1021/acs.jcim.9b00828

    4. R. González-Alemán*, D. Hernández-Castillo, J. Caballero*, L. A. Montero-Cabrera
    Quality Threshold Clustering of Molecular Dynamics: A Word of Caution
    J. Chem. Inf. Model. 2020, 60, 2, 467-472, (2019), DOI: 10.1021/acs.jcim.9b00558

    3. L. Almagro, D. Hernández-Castillo, O. Ortiz, D. Alonso, A. Ruiz, J. Coro, M. Ángeles Herranz, D. Molero, R. Martínez-Álvarez, M. Suárez, N. Martín
    Steroid-Fullerene Hybrids from Epiandrosterone: Synthesis, Characterization and Theoretical Study
    Eur. J. Org. Chem. 2018, 4512-4522, (2018), DOI: 10.1002/ejoc.201800622

    2. M. M. González, D. Hernández-Castillo, L. A. Montero-Cabrera, R. A. Miranda-Quintana
    Geometrical distortions and charge transfer in munchnöne regio-selectivity: A conceptual density functional study
    Int. J. Quantum Chem. 117, e25444, (2017), DOI: 10.1002/qua.25444

    1. R. A. Miranda-Quintana, M. M. González, D. Hernández-Castillo, L. A. Montero-Cabrera, P. W. Ayers, C. Morell
    Conceptual DFT analysis of the regioselectivity of 1,3-dipolar cycloadditions: nitrones as a case of study
    J. Mol. Model. 23, 236, (2017), DOI: 10.1007/s00894-017-3382-0

Contact:
Univ.-Prof. Dr. Dr. h.c. Leticia González

Universität Wien
Institut für Theoretische Chemie
Währinger Str. 17 A-1090 Wien

phone:
+43-1-4277-52751 (secretary)
+43-1-4277-52750 (Prof. González)

fax: +43-1-4277-9527

email: office.theochem@univie.ac.at

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